cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H13CdClF7N4O2- — CID 170750281

About cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750281) has the molecular formula C25H13CdClF7N4O2- and a molecular weight of 682.26 g/mol. Its IUPAC name is cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750281
• Molecular Formula: C25H13CdClF7N4O2-
• Molecular Weight: 682.26 g/mol
• Exact Mass: 682.97
• IUPAC Name: cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c([c-]nn2CC(F)F)c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.[Cd]
• InChI: InChI=1S/C25H13ClF7N4O2.Cd/c26-16-2-1-12(27)6-14(16)22-21-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18-15(20(21)24(39)36-22)8-34-37(18)9-19(29)30;/h1-7,19,22H,9H2,(H,35,38)(H,36,39);/q-1
• InChIKey: XXNSDIHAHBXNKS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.26
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750281) is cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c([c-]nn2CC(F)F)c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.[Cd].

What is the InChIKey of cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is XXNSDIHAHBXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF7N4O2.Cd/c26-16-2-1-12(27)6-14(16)22-21-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18-15(20(21)24(39)36-22)8-34-37(18)9-19(29)30;/h1-7,19,22H,9H2,(H,35,38)(H,36,39);/q-1;.

What are the key properties of cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 682.26 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).